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AcZnPRh6

Alexandria ALEX

Alex-ID: agm005073791 · 空间群: Imma (#74)

基础信息

化学式
AcZnPRh6
Alex-ID
agm005073791
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
320.98
ų
晶胞参数 a
6.0274
Å
晶胞参数 b
9.2418
Å
晶胞参数 c
7.9774
Å
α 角
125.40
°
β 角
112.20
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcZnPRh6
Ac
2.00 · 11.1%
Zn
2.00 · 11.1%
P
2.00 · 11.1%
Rh
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.4093
eV/atom
形成能
-0.1649
eV/atom
校正后总能量
-112.7777
eV
原始总能量
-112.7777
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0200
eV
费米能级态密度
19.5732
总磁矩
-0.0002
μB

其他信息

原型 ID

ABCD6_132_spg74

分解产物

ZnRh AcPRh3 Rh

计算时间

2022-08-10 01:03:14.691062

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005073791).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005073791
data_agm005073791
_cell_length_a     6.02740
_cell_length_b     9.24180
_cell_length_c     7.97741
_cell_angle_alpha  125.39769
_cell_angle_beta   112.19619
_cell_angle_gamma  90.00000
_cell_volume       320.98280
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.82581 0.57581 0.65162 1.00000
  Ac2 Ac 0.17419 0.42419 0.34838 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.44410 0.69410 0.88819 1.00000
  Rh2 Rh 0.92419 0.17419 0.84839 1.00000
  Rh3 Rh 0.89743 0.11299 0.26028 1.00000
  Rh4 Rh 0.36284 0.64728 0.26028 1.00000
  Rh5 Rh 0.36284 0.11299 0.26028 1.00000
  Rh6 Rh 0.89743 0.64728 0.26028 1.00000
  Rh7 Rh 0.55590 0.30590 0.11181 1.00000
  Rh8 Rh 0.07581 0.82581 0.15161 1.00000
  Rh9 Rh 0.10257 0.88701 0.73972 1.00000
  Rh10 Rh 0.63716 0.35272 0.73972 1.00000
  Rh11 Rh 0.63716 0.88701 0.73972 1.00000
  Rh12 Rh 0.10257 0.35272 0.73972 1.00000
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